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Computational Studies For Optimization And Design Of Extracting Agents For Separation Of Lanthanides And Actinides, Deborah Andrea Penchoff

Doctoral Dissertations

Rare earths and actinides are of great interest given their varied applications in energy conversion and storage, such as in catalysis and batteries, and for advanced technological applications related to optical and magnetic properties (including electronics and automotive), amongst others. Many of the rare earth elements are considered endangered species due to their unique properties which have no clear alternatives that will maintain performance for important applications. The optimal approach is to find readily available alternatives for critical materials to ensure a certain standard of living and quality of life for future generations, but it is very likely that reusing …

Probing The Size Dependent Chemical Properties Of Metals In Reduced Dimension, Xiangshi Yin

Doctoral Dissertations

Heterogeneously catalyzed reactions typically start with adsorption and dissociation of reactant molecules on the surface of a solid catalyst. In many instances, this is followed by surface diffusion of the adsorbed species, chemical reaction, and removal of the product molecule. According to the Sabatier principle, optimal catalytic performance requires that the bonding between the adsorbate molecule and the surface should neither be too strong nor too weak. This bonding strength is directly related to the catalyst’s surface electronic structure and hence, electronic structure modification would seem a promising approach for tuning catalytic activity.

There have been many studies along this …